Пакунок: python3-chemps2 (1.8.12-1 and others)
Links for python3-chemps2
Debian Resources:
Download Source Package chemps2:
Maintainers:
External Resources:
- Homepage [sebwouters.github.io]
Similar packages:
Python 3 interface for libchemps2-3
chemps2 is a scientific library which contains a spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This wavefunction method allows one to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction (FCI), and allows one to extract the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM) of the active space.
For general active spaces up to 40 electrons in 40 orbitals can be handled with DMRG, and for one-dimensional active spaces up to 100 electrons in 100 orbitals. The 2-RDM of these active spaces can also be easily extracted, while the 3- and 4-RDM are limited to about 28 orbitals.
When the active space size becomes prohibitively expensive for FCI, DMRG can be used to replace the FCI solver in the complete active space self consistent field (CASSCF) method and the corresponding complete active space second order perturbation theory (CASPT2). The corresponding methods are called DMRG-SCF and DMRG-CASPT2, respectively. For DMRG-SCF the active space 2-RDM is required, and for DMRG-CASPT2 the active space 4-RDM.
This package installs the library for Python 3.
Інші пакунки пов'язані з python3-chemps2
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- dep: libc6 (>= 2.14) [amd64]
- Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6-udeb
- dep: libc6 (>= 2.17) [arm64, ppc64el]
- dep: libc6 (>= 2.4) [not amd64, arm64, ppc64el]
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- dep: libchemps2-3 (= 1.8.12-1+b1)
- Spin-adapted DMRG for ab initio quantum chemistry
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- dep: libgcc-s1 (>= 3.0) [not armel, armhf]
- Допоміжна бібліотека GCC
- dep: libgcc-s1 (>= 3.5) [armel, armhf]
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- dep: libstdc++6 (>= 5.2)
- Стандартна бібліотека C++ GNU, версії 3
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- dep: python3 (<< 3.12)
- interactive high-level object-oriented language (default python3 version)
- dep: python3 (>= 3.11~)
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- dep: python3-numpy (>= 1:1.22.0)
- Швидкі методи для роботи з числовими масивами для мови Python 3
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- dep: python3-numpy-abi9
- virtual package provided by python3-numpy
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- sug: chemps2-doc
- Documentation of the libchemps2-3 package
Завантажити python3-chemps2
| Архітектура | Версія | Розмір пакунка | Розмір після встановлення | Файли |
|---|---|---|---|---|
| amd64 | 1.8.12-1+b1 | 72.7 kB | 269.0 kB | [список файлів] |
| arm64 | 1.8.12-1+b1 | 62.7 kB | 292.0 kB | [список файлів] |
| armel | 1.8.12-1+b1 | 64.4 kB | 285.0 kB | [список файлів] |
| armhf | 1.8.12-1+b1 | 65.4 kB | 221.0 kB | [список файлів] |
| i386 | 1.8.12-1+b1 | 73.5 kB | 285.0 kB | [список файлів] |
| mips64el | 1.8.12-1+b1 | 56.8 kB | 300.0 kB | [список файлів] |
| mipsel | 1.8.12-1+b1 | 58.8 kB | 291.0 kB | [список файлів] |
| ppc64el | 1.8.12-1+b1 | 67.5 kB | 356.0 kB | [список файлів] |
| s390x | 1.8.12-1+b1 | 62.2 kB | 264.0 kB | [список файлів] |